PC-Compounds ::= {
{
id {
id cid 6887948
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34
},
element {
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value -1
},
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
22
},
aid2 {
19,
4,
4,
10,
6,
19,
34,
20,
21,
22,
9,
11,
14,
10,
23,
12,
13,
24,
13,
25,
26,
16,
27,
17,
18,
19,
20,
28,
21,
29,
22,
30,
31,
32,
33
},
order {
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 20,
rtop 16,
rbottom 31,
parity same,
type planar
},
planar {
left 14,
ltop 8,
lbottom 27,
right 16,
rtop 28,
rbottom 20,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 49272, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 }
},
y {
{ 175, 10, -2 },
{ -525, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 525, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -375, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ -75, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ -244, 10, -2 },
{ -244, 10, -2 },
{ -487, 10, -2 },
{ -406, 10, -2 },
{ -94, 10, -2 },
{ -106, 10, -2 },
{ 344, 10, -2 },
{ 344, 10, -2 },
{ 56, 10, -2 },
{ 506, 10, -2 },
{ 506, 10, -2 },
{ 206, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
11,
12,
15,
15,
17,
18
},
aid2 {
21,
22,
9,
11,
10,
12,
13,
13,
17,
18,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 439, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371C073B0000000000000000000000000000000000000003C40
0000000000000001C000001E001C0000000C08C19A043CC0927A5000A902357757009280203502
203AD8213864DA082072C09591842108608800C8C9871480000E00000040000000000000008000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridi
ne-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-4-pyr
idinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-e
nylidene]amino]pyridine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridi
ne-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridi
ne-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]isonic
otinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H12N4O3/c20-15(13-6-9-16-10-7-13)18-17-8-2-4-1
2-3-1-5-14(11-12)19(21)22/h1-11H,(H,18,20)/b4-2+,17-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ALVBNBDHRRMTDX-RJMXLKIRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "296.09094026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H12N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "296.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC(=C1)[N+](=O)[O-])C=CC=NNC(=O)C2=CC=NC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C=N/NC(=O)C2=CC=NC=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "296.09094026"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}